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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/62/2106282.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2106282
loop_
_publ_author_name
'Chomnilpan, S.'
'Tellgren, R.'
'Liminga, R.'
_publ_section_title
;
 Neutron diffraction refinement of paraelectric Na H3 (Se O3)2
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2108
_journal_page_last               2112
_journal_volume                  33
_journal_year                    1977
_chemical_formula_sum            'H3 Na O6 Se2'
_chemical_name_systematic        'Na H3 (Se O3)2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.162
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3428
_cell_length_b                   4.8372
_cell_length_c                   5.7876
_cell_volume                     289.495
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Chomnilpan_ACBCAR_1977_568.cif
_cod_data_source_block           H3Na1O6Se2
_cod_original_cell_volume        289.4952
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'H3 Na1 O6 Se2'
_cod_database_code               2106282
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x-1/2,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O2 O-2 0.05206 0.18962 0.37533 1 0.0
Na1 Na+1 0 0 0 1 0.0
H1 H+1 0.0147 0.0398 0.481 0.5 0.0
Se1 Se+4 0.16891 0.38551 0.50628 1 0.0
O1 O-2 0.14478 0.29265 0.78863 1 0.0
H2 H+1 0.1649 0.4651 0.8914 0.5 0.0
O3 O-2 0.30715 0.20737 0.45239 1 0.0
H3 H+1 0.1802 0.5335 0.945 0.5 0.0
